3-[2-[butyl-[2-(3-hydroxyphenyl)ethyl]amino]ethyl]phenol

C20H27NO2 — CID 122596940

IUPAC3-[2-[butyl-[2-(3-hydroxyphenyl)ethyl]amino]ethyl]phenol
SMILESCCCCN(CCc1cccc(O)c1)CCc1cccc(O)c1
InChIInChI=1S/C20H27NO2/c1-2-3-12-21(13-10-17-6-4-8-19(22)15-17)14-11-18-7-5-9-20(23)16-18/h4-9,15-16,22-23H,2-3,10-14H2,1H3
InChIKeyWDWJJINKGSOCHH-UHFFFAOYSA-N
MW313.44 g/mol
LogP3.99
Rot. Bonds9

About 3-[2-[butyl-[2-(3-hydroxyphenyl)ethyl]amino]ethyl]phenol

3-[2-[butyl-[2-(3-hydroxyphenyl)ethyl]amino]ethyl]phenol (PubChem CID 122596940) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 3-[2-[butyl-[2-(3-hydroxyphenyl)ethyl]amino]ethyl]phenol.

Molecular Properties

Compound Name3-[2-[butyl-[2-(3-hydroxyphenyl)ethyl]amino]ethyl]phenol
PubChem CID122596940
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name3-[2-[butyl-[2-(3-hydroxyphenyl)ethyl]amino]ethyl]phenol
SMILESCCCCN(CCc1cccc(O)c1)CCc1cccc(O)c1
InChIInChI=1S/C20H27NO2/c1-2-3-12-21(13-10-17-6-4-8-19(22)15-17)14-11-18-7-5-9-20(23)16-18/h4-9,15-16,22-23H,2-3,10-14H2,1H3
InChIKeyWDWJJINKGSOCHH-UHFFFAOYSA-N
XLogP3.99
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[butyl-[2-(3-hydroxyphenyl)ethyl]amino]ethyl]phenol?
The IUPAC name of 3-[2-[butyl-[2-(3-hydroxyphenyl)ethyl]amino]ethyl]phenol (CID 122596940) is 3-[2-[butyl-[2-(3-hydroxyphenyl)ethyl]amino]ethyl]phenol.
What is the SMILES notation for 3-[2-[butyl-[2-(3-hydroxyphenyl)ethyl]amino]ethyl]phenol?
The canonical SMILES for 3-[2-[butyl-[2-(3-hydroxyphenyl)ethyl]amino]ethyl]phenol is CCCCN(CCc1cccc(O)c1)CCc1cccc(O)c1.
What is the InChIKey of 3-[2-[butyl-[2-(3-hydroxyphenyl)ethyl]amino]ethyl]phenol?
The InChIKey is WDWJJINKGSOCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-2-3-12-21(13-10-17-6-4-8-19(22)15-17)14-11-18-7-5-9-20(23)16-18/h4-9,15-16,22-23H,2-3,10-14H2,1H3.
What are the key properties of 3-[2-[butyl-[2-(3-hydroxyphenyl)ethyl]amino]ethyl]phenol?
3-[2-[butyl-[2-(3-hydroxyphenyl)ethyl]amino]ethyl]phenol has a molecular weight of 313.44 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[butyl-[2-(3-hydroxyphenyl)ethyl]amino]ethyl]phenol is sourced from PubChem (CID 122596940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).